N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide

C25H29N3O4S — CID 66801179

IUPACN-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O4S/c29-33(30,22-10-9-20-5-1-2-6-21(20)19-22)26-11-4-12-27-13-15-28(16-14-27)23-7-3-8-24-25(23)32-18-17-31-24/h1-3,5-10,19,26H,4,11-18H2
InChIKeyRCHFRCYPMIILKG-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.10
Rot. Bonds7

About N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide

N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (PubChem CID 66801179) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
PubChem CID66801179
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O4S/c29-33(30,22-10-9-20-5-1-2-6-21(20)19-22)26-11-4-12-27-13-15-28(16-14-27)23-7-3-8-24-25(23)32-18-17-31-24/h1-3,5-10,19,26H,4,11-18H2
InChIKeyRCHFRCYPMIILKG-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801175
N-(2-morpholin-4-ylethyl)naphthalene-2-sulfonamide chloride
CID 45109707
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
N-[3-(4-phenylpiperidin-1-yl)propyl]naphthalene-2-sulfonamide
CID 168832226
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]naphthalene-2-sulfonamide
CID 30851092

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (CID 66801179) is N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The InChIKey is RCHFRCYPMIILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c29-33(30,22-10-9-20-5-1-2-6-21(20)19-22)26-11-4-12-27-13-15-28(16-14-27)23-7-3-8-24-25(23)32-18-17-31-24/h1-3,5-10,19,26H,4,11-18H2.
What are the key properties of N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).